Dear @CrystalSupport,
In CRYSTAL17, when I try to calculate Compton Profile (with the properties part) for EuTiO3, EuZrO3, Eu2O3, SmCo5 and Sm2Co17(f-electrons) I got this type of errors message
ERROR **** F90MAIN3 **** PROF OPTION NOT COMPATIBLE WITH F ORBITALS
Hello @CrystalSupport,
I am a user of the CRYSTAL23 program and have recently been running calculations with the new 2c-SCF implementation in CRYSTAL.
For one of my projects, we would like to obtain energy-projected charge densities (PDIDE & ECHG). However, when trying to run these from 2c-SCF calculations, I noticed that there were some issues that me wonder if PDIDE is currently implemented for 2c density matrices? In the case it is not implemented in the current version, is it possible to help with the implementation?
See the input:
NEWK
24 24
1 0
PROPS2COMP
DENSITY
END
PDIDE
0 0.003
ECHG
0
50
COORDINA
-4 -4 10.272
4 -4 10.272
4 4 10.272
MARGINS
46 46 46 46
END
END
Dear @CrystalSupport,
We are interested in predicting the crystal properties of known and unknown organic materials. I am very interested in investigating whether Crystal could help with this.
I was wondering if CRYSTAL can be successfully apply to organic molecular crystals.